2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

C12H12ClN3O4S — CID 104617545

IUPAC2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1[nH]nc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1C
InChIInChI=1S/C12H12ClN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyYQJXYCBOSTZXJN-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.18
Rot. Bonds4

About 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid

2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (PubChem CID 104617545) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
PubChem CID104617545
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
SMILESCc1[nH]nc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1C
InChIInChI=1S/C12H12ClN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyYQJXYCBOSTZXJN-UHFFFAOYSA-N
XLogP2.18
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dimethyl-1H-pyrazol-3-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 115750894
2-chloro-5-[(5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28519051
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzenesulfonamide
CID 115698055
2-chloro-5-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 55212179
4-bromo-3-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617559
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
2,5-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,6-dimethylbenzenesulfonamide
CID 115750897
4-[[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 167939833
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
4-butan-2-yl-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115750953
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid (CID 104617545) is 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is Cc1[nH]nc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1C.
What is the InChIKey of 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
The InChIKey is YQJXYCBOSTZXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-6-7(2)14-15-11(6)16-21(19,20)8-3-4-10(13)9(5-8)12(17)18/h3-5H,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid?
2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid has a molecular weight of 329.77 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4,5-dimethyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104617545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).